3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid

C9H6N4O2S — CID 63639203

IUPAC3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ncn(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C9H6N4O2S/c10-3-7-11-5-13(12-7)4-6-1-2-16-8(6)9(14)15/h1-2,5H,4H2,(H,14,15)
InChIKeyNXYWXTAUNDOQFK-UHFFFAOYSA-N
MW234.24 g/mol
LogP0.96
Rot. Bonds3

About 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639203) has the molecular formula C9H6N4O2S and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639203
Molecular FormulaC9H6N4O2S
Molecular Weight234.24 g/mol
Exact Mass234.02
IUPAC Name3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ncn(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C9H6N4O2S/c10-3-7-11-5-13(12-7)4-6-1-2-16-8(6)9(14)15/h1-2,5H,4H2,(H,14,15)
InChIKeyNXYWXTAUNDOQFK-UHFFFAOYSA-N
XLogP0.96
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639203) is 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid is N#Cc1ncn(Cc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is NXYWXTAUNDOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2S/c10-3-7-11-5-13(12-7)4-6-1-2-16-8(6)9(14)15/h1-2,5H,4H2,(H,14,15).
What are the key properties of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 234.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).